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CIF file

# This CIF file was created by TO_anneal version 1.007

data_135_1_5_bgbmin.cif
# energy = 1.702539
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.3654
_cell_length_b           6.3654
_cell_length_c           11.8465
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m b c'
_symmetry_Int_Tables_number 135

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27131 0.15793 0.11802
O O_11_1 0.36172 0.13828 0.25000
O O_11_2 0.30430 0.01503 0.00000
O O_11_3 0.50000 0.29037 0.11245

_iza_sc_Energy_eV_TO2 = 1.702539

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 11 6.365392430 11.846522386 0.271308414 0.157927079 0.118019791 0.138281210 0.304300952 0.015032323 0.499999959 0.290374806 0.112452055 1.702538876
# Graph Descriptor
# 135
# 1
# 0 
# 3
# 0 13 0
# 0 18 0
# 0 23 0

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135_1_5 Dupes Run TOTOPOL

CIF file